4-(4-ethoxyphenyl)-5-(phenoxymethyl)-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 239657
• Molecular Formular: C17H17N3O2S
• Molecular Mass: 327.40078
• Monoisotopic Mass: 327.1041478
• SMILES: n1(c(nnc1COc1ccccc1)S)c1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)n1c(S)nnc1COc1ccccc1
• InChI: InChI=1S/C17H17N3O2S/c1-2-21-15-10-8-13(9-11-15)20-16(18-19-17(20)23)12-22-14-6-4-3-5-7-14/h3-11H,2,12H2,1H3,(H,19,23)
• InChIKey: KQFPVJLHZBKWBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-ethoxyphenyl)-5-(phenoxymethyl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 4-(4-ethoxyphenyl)-5-(phenoxymethyl)-1,2,4-triazole-3-thiol
• Synonyms: 4-(4-ethoxyphenyl)-5-(phenoxymethyl)-4H-1,2,4-triazole-3-thiol

Database IDs

• MDL Number: MFCD07364196
• PubChem SID: 164295567
• PubChem CID: 16637030

CALCULATED PROPERTIES

• Acid pKa: 7.697376
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8107185
• LogD (pH = 7.4): 2.6421916
• Log P: 2.8134
• Molar Refractivity: 103.3203 cm^3
• Polarizability: 36.06826 Å^3
• Polar Surface Area: 49.17 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.174

Product Information

• Purity: 95%